Detailed information for compound 1450042

Basic information

Technical information
  • TDR Targets ID: 1450042
  • Name: 2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)m ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyla cetamide
  • MW: 374.378 | Formula: C14H14N8O3S
  • H donors: 1 H acceptors: 7 LogP: 1.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1)CSc1nnc(n1C)Cn1cnc(n1)[N+](=O)[O-]
  • InChi: 1S/C14H14N8O3S/c1-20-11(7-21-9-15-13(19-21)22(24)25)17-18-14(20)26-8-12(23)16-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,23)
  • InChiKey: KWLMLAJKLRLFCE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide
  • 2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-phenylacetamide
  • 2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-phenyl-acetamide
  • 2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-ethanamide
  • A3109/0131671
  • 2-({4-methyl-5-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-phenylacetamide
  • MLS000586155
  • SMR000204518

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis muscleblind protein 1 0.018 0.0345 0.9224
Trichomonas vaginalis hypothetical protein 0.2779 1 0.5
Loa Loa (eye worm) fli-1 protein 0.0265 0.0661 1
Trypanosoma brucei oxidoreductase-like protein 0.0188 0.0374 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.0345 0.9224
Onchocerca volvulus 0.0188 0.0374 0.5
Echinococcus granulosus muscleblind protein 0.018 0.0345 0.9224
Plasmodium falciparum enoyl-acyl carrier reductase 0.2779 1 1
Trypanosoma brucei pteridine reductase 1 0.0188 0.0374 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0188 0.0374 0.5659
Leishmania major pteridine reductase 1 0.0188 0.0374 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.0345 0.522
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.2779 1 1
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0188 0.0374 0.5659
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0188 0.0374 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0188 0.0374 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.2779 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.2779 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.2779 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.2779 1 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.0374 0.5659
Brugia malayi Fli-1 protein 0.0265 0.0661 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0188 0.0374 0.5
Loa Loa (eye worm) oxidoreductase 0.0188 0.0374 0.5659
Loa Loa (eye worm) hypothetical protein 0.018 0.0345 0.522
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0188 0.0374 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0188 0.0374 0.5
Loa Loa (eye worm) retinol dehydrogenase 12 0.0188 0.0374 0.5659
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.2779 1 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0188 0.0374 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0188 0.0374 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0188 0.0374 0.5659
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0188 0.0374 0.5
Schistosoma mansoni dihydropteridine reductase 0.0188 0.0374 0.5659
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0188 0.0374 0.5659
Onchocerca volvulus 0.0188 0.0374 0.5
Brugia malayi Muscleblind-like protein 0.018 0.0345 0.522
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0188 0.0374 0.5
Leishmania major oxidoreductase-like protein 0.0188 0.0374 0.5
Schistosoma mansoni ets-related 0.0265 0.0661 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0188 0.0374 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9362 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.